REMARK Name = BDB060403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.049 -1.221 2.238 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.205 -1.643 1.302 0.00 0.00 +0.235 C ATOM 3 O LIG 1 0.729 -2.084 0.031 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.006 -3.311 0.158 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -1.175 -3.167 1.170 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.327 -1.729 1.724 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.965 -0.752 0.850 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -2.087 0.522 1.288 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -2.665 1.231 0.330 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -2.982 0.383 -0.695 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -2.535 -0.881 -0.383 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -3.606 0.826 -1.928 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -4.602 0.113 -2.619 0.00 0.00 +0.087 A ATOM 14 CL LIG 1 -5.271 -1.375 -2.036 0.00 0.00 -0.080 Cl ATOM 15 C LIG 1 -5.123 0.624 -3.815 0.00 0.00 +0.160 A ATOM 16 F LIG 1 -6.067 -0.063 -4.481 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.676 1.841 -4.326 0.00 0.00 +0.078 A ATOM 18 CL LIG 1 -5.313 2.464 -5.799 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -3.702 2.565 -3.645 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -3.174 2.061 -2.454 0.00 0.00 +0.013 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 2.331 -0.569 1.253 0.00 0.00 +0.251 C ATOM 22 N LIG 1 2.171 0.600 0.493 0.00 0.00 -0.272 N ATOM 23 C LIG 1 0.912 0.963 -0.154 0.00 0.00 +0.138 C ATOM 24 O LIG 1 3.329 -0.782 1.956 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 3.234 1.579 0.405 0.00 0.00 +0.037 A ATOM 26 C LIG 1 2.933 2.945 0.230 0.00 0.00 +0.040 A ATOM 27 C LIG 1 3.982 3.880 0.118 0.00 0.00 +0.041 A ATOM 28 C LIG 1 5.322 3.497 0.159 0.00 0.00 +0.078 A ATOM 29 N LIG 1 6.240 4.525 0.025 0.00 0.00 -0.247 NA ATOM 30 C LIG 1 5.603 5.666 -0.103 0.00 0.00 +0.157 A ATOM 31 C LIG 1 5.621 2.134 0.328 0.00 0.00 +0.031 A ATOM 32 S LIG 1 3.893 5.590 -0.087 0.00 0.00 -0.075 S ATOM 33 C LIG 1 4.581 1.199 0.447 0.00 0.00 +0.025 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 -0.128 -1.003 4.614 0.00 0.00 +0.194 C ATOM 35 O LIG 1 0.302 -1.823 3.529 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 -2.426 -3.690 0.723 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -2.233 -4.523 0.238 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 -0.384 -3.817 -1.238 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 -1.116 -5.036 -1.150 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -1.227 -5.362 -2.063 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8